2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide

C18H18BrClN2OS — CID 12006248

IUPAC2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H
InChIKeyXIHLLJYGCUNLHD-UHFFFAOYSA-N
MW425.78 g/mol
LogP4.71
Rot. Bonds5

About 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide

2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide (PubChem CID 12006248) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
PubChem CID12006248
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H
InChIKeyXIHLLJYGCUNLHD-UHFFFAOYSA-N
XLogP4.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide (CID 12006248) is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide is Br.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The InChIKey is XIHLLJYGCUNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H.
What are the key properties of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide has a molecular weight of 425.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide is sourced from PubChem (CID 12006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).